methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 92870
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c(n(c2c1cccc2)C)CNC
• Canonical SMILES: CNCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3
• InChIKey: NCXZCKSFAVXJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine; N-Methyl-1-(1-methyl-1H-benzimidazol-2-yl)methylamine; 1-Methyl-2-[(methylamino)methyl]-1H-benzimidazole 97%; N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 137898-62-5
• MDL Number: MFCD08060627
• PubChem SID: 162079568
• PubChem CID: 15723688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5126284
• LogD (pH = 7.4): 0.21022512
• Log P: 1.1146953
• Molar Refractivity: 52.4402 cm^3
• Polarizability: 21.669878 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.5-84.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%